4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid

C17H22N2O3 — CID 95121445

IUPAC4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
SMILESCC(=O)N[C@@H](C)C1=CCCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H22N2O3/c1-12(18-13(2)20)16-4-3-9-19(11-16)10-14-5-7-15(8-6-14)17(21)22/h4-8,12H,3,9-11H2,1-2H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyBWCBLVJAYFPAMJ-LBPRGKRZSA-N
MW302.37 g/mol
LogP2.04
Rot. Bonds5

About 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid

4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid (PubChem CID 95121445) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
PubChem CID95121445
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
SMILESCC(=O)N[C@@H](C)C1=CCCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H22N2O3/c1-12(18-13(2)20)16-4-3-9-19(11-16)10-14-5-7-15(8-6-14)17(21)22/h4-8,12H,3,9-11H2,1-2H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyBWCBLVJAYFPAMJ-LBPRGKRZSA-N
XLogP2.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide
CID 95207111
1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3,6-dihydro-2H-pyridine
CID 130186827
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940422
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
N-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid
CID 166297213
N-[1-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 11588436
N-[1-[4-[[5-chloro-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940259
N-(3-methylbutan-2-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133249994

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid (CID 95121445) is 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid is CC(=O)N[C@@H](C)C1=CCCN(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid?
The InChIKey is BWCBLVJAYFPAMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(18-13(2)20)16-4-3-9-19(11-16)10-14-5-7-15(8-6-14)17(21)22/h4-8,12H,3,9-11H2,1-2H3,(H,18,20)(H,21,22)/t12-/m0/s1.
What are the key properties of 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid?
4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(1S)-1-acetamidoethyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 95121445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).